4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3-methylphenyl)methyl]benzamide

• ChemBase编号: 832159
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2cc(ccc2)C)cc1)C1CC1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H28N2O3/c1-17-3-2-4-18(15-17)16-25-23(27)19-7-9-21(10-8-19)29-22-11-13-26(14-12-22)24(28)20-5-6-20/h2-4,7-10,15,20,22H,5-6,11-14,16H2,1H3,(H,25,27)
• InChIKey: UZHVUFWYXBXPQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3-methylphenyl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3-methylphenyl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(3-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.041568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1612816
• LogD (pH = 7.4): 3.161282
• Log P: 3.161282
• 摩尔折射率: 113.2716 cm^3
• 极化性: 43.356617 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.87
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6